CID 723526

Gnf-pf-3699

Structural Information

Molecular Formula
C15H14N4S
SMILES
C1=CC=C(C=C1)CCN2C(=NNC2=S)C3=CC=NC=C3
InChI
InChI=1S/C15H14N4S/c20-15-18-17-14(13-6-9-16-10-7-13)19(15)11-8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2,(H,18,20)
InChIKey
FTDIEIPUQNIGTN-UHFFFAOYSA-N
Compound name
4-(2-phenylethyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

282.0939 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10118 163.2
[M+Na]+ 305.08312 173.6
[M-H]- 281.08662 167.1
[M+NH4]+ 300.12772 175.4
[M+K]+ 321.05706 165.7
[M+H-H2O]+ 265.09116 153.7
[M+HCOO]- 327.09210 178.1
[M+CH3COO]- 341.10775 174.0
[M+Na-2H]- 303.06857 165.1
[M]+ 282.09335 163.4
[M]- 282.09445 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.